MMsINC Database Search


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MMsINC code: MMs00242197

Type: Neutral
Formula: C₁₅H₁₆ClFN₆O

SMILES:

Clc1cccc(F)c1Cn1nnc2c1ncnc2NC(CO)(C)C

InChI:

InChI=1/C15H16ClFN6O/c1-15(2,7-24)20-13-12-14(19-8-18-13)23(22-21-12)6-9-10(16)4-3-5-11(9)17/h3-5,8,24H,6-7H2,1-2H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2464 kcal/mol

Physical Properties
Molecular Weight: 350.785 g/mol	logS: -4.0748	SlogP: 2.5113	Reactive groups: 0

Topological Properties
Globularity: 0.0993899	Sterimol/B1: 2.80599	Sterimol/B2: 3.86846	Sterimol/B3: 4.6533
Sterimol/B4: 5.09989	Sterimol/L: 15.9095

Surface and Volume Properties
Accessible surface: 548.898	Positive charged surface: 333.734	Negative charged surface: 215.163	Volume: 304.375
Hydrophobic surface: 367.46	Hydrophilic surface: 181.438

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.